Structure of PDB 6urc Chain A Binding Site BS01

Receptor Information
>6urc Chain A (length=400) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETSVVIVGKISFCPKDVLGHGAEGTIVYRGMFDNRDVAVKRILPECFSFA
DREVQLLRESDEHPNVIRYFCTEKDRQFQYIAIELCAATLQEYVEQKDFA
HLGLEPITLLQQTTSGLAHLHSLNIVHRDLKPHNILISMPNAHGKIKAMI
SDFGLCKKLAVGRHSFSRRSGVPGTEGWIAPEMLSEDCKENPTYTVDIFS
AGCVFYYVISEGSHPFGKSLQRQANILLGACSLDCLHPEKHEDVIARELI
EKMIAMDPQKRPSAKHVLKHPFFWSLEKQLQFFQDVSDRIEKESLDGPIV
KQLERGGRAVVKMDWRENITVPLQTDLTYKGGSVRDLLRAMRNKKHHYRE
LPAEVRETLGSLPDDFVCYFTSRFPHLLAHTYRAMELCSHERLFQPYYFH
Ligand information
Ligand IDQFV
InChIInChI=1S/C31H29ClN6O3S/c1-20-13-14-22-23(8-4-11-27(22)38-42(39,40)28-12-3-2-10-25(28)32)29(20)41-30-24(9-6-17-34-30)26-15-18-35-31(37-26)36-21-7-5-16-33-19-21/h2-4,6,8-15,17-18,21,33,38H,5,7,16,19H2,1H3,(H,35,36,37)/t21-/m0/s1
InChIKeyXMWUCMFVDXDRDE-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[CH]6CCCNC6)n5
ACDLabs 12.01c6c1c(cccc1NS(c2c(cccc2)Cl)(=O)=O)c(Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)c(C)c6
CACTVS 3.385Cc1ccc2c(N[S](=O)(=O)c3ccccc3Cl)cccc2c1Oc4ncccc4c5ccnc(N[C@H]6CCCNC6)n5
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)NC5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl
OpenEye OEToolkits 2.0.7Cc1ccc2c(c1Oc3c(cccn3)c4ccnc(n4)N[C@H]5CCCNC5)cccc2NS(=O)(=O)c6ccccc6Cl
FormulaC31 H29 Cl N6 O3 S
Name2-chloro-N-(6-methyl-5-{[3-(2-{[(3S)-piperidin-3-yl]amino}pyrimidin-4-yl)pyridin-2-yl]oxy}naphthalen-1-yl)benzene-1-sulfonamide
ChEMBLCHEMBL3356009
DrugBank
ZINCZINC000261508838
PDB chain6urc Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB6urc Disruption of IRE1 alpha through its kinase domain attenuates multiple myeloma.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		L577 A597 K599 E612 L616 Y628 I640 L644 C645 E651 S710 D711
Binding residue
(residue number reindexed from 1)		L18 A38 K40 E53 L57 Y69 I81 L85 C86 E92 S151 D152
Annotation score1
Binding affinityBindingDB: IC50=13nM
Enzymatic activity
Catalytic site (original residue number in PDB) D688 K690 N693 D711 T734
Catalytic site (residue number reindexed from 1) D129 K131 N134 D152 T175
Enzyme Commision number 2.7.11.1: non-specific serine/threonine protein kinase.
3.1.26.-
Gene Ontology
Molecular Function
GO:0004521 RNA endonuclease activity
GO:0004540 RNA nuclease activity
GO:0004672 protein kinase activity
GO:0004674 protein serine/threonine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006397 mRNA processing
GO:0006468 protein phosphorylation
GO:0030968 endoplasmic reticulum unfolded protein response

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6urc, PDBe:6urc, PDBj:6urc
PDBsum6urc
PubMed31371506
UniProtO75460|ERN1_HUMAN Serine/threonine-protein kinase/endoribonuclease IRE1 (Gene Name=ERN1)

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